[amino-[4-[[[2-[6-[3-amino-5-[(3-fluorophenyl)methylcarbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium

C31H34FN8O3+ — CID 142232655

About [amino-[4-[[[2-[6-[3-amino-5-[(3-fluorophenyl)methylcarbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium

[amino-[4-[[[2-[6-[3-amino-5-[(3-fluorophenyl)methylcarbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium (PubChem CID 142232655) has the molecular formula C31H34FN8O3+ and a molecular weight of 585.66 g/mol. Its IUPAC name is [amino-[4-[[[2-[6-[3-amino-5-[(3-fluorophenyl)methylcarbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium.

Molecular Properties

• Compound Name: [amino-[4-[[[2-[6-[3-amino-5-[(3-fluorophenyl)methylcarbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium
• PubChem CID: 142232655
• Molecular Formula: C31H34FN8O3+
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.27
• IUPAC Name: [amino-[4-[[[2-[6-[3-amino-5-[(3-fluorophenyl)methylcarbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium
• SMILES: CC(C)Nc1ncc(-c2cc(N)cc(C(=O)NCc3cccc(F)c3)c2)n(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)c1=O
• InChI: InChI=1S/C31H33FN8O3/c1-18(2)39-29-31(43)40(17-27(41)36-14-19-6-8-21(9-7-19)28(34)35)26(16-37-29)22-11-23(13-25(33)12-22)30(42)38-15-20-4-3-5-24(32)10-20/h3-13,16,18H,14-15,17,33H2,1-2H3,(H3,34,35)(H,36,41)(H,37,39)(H,38,42)/p+1
• InChIKey: NXHHTZYILQZZLE-UHFFFAOYSA-O
• XLogP: 1.16
• TPSA: 182.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [amino-[4-[[[2-[6-[3-amino-5-[(3-fluorophenyl)methylcarbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium?

The IUPAC name of [amino-[4-[[[2-[6-[3-amino-5-[(3-fluorophenyl)methylcarbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium (CID 142232655) is [amino-[4-[[[2-[6-[3-amino-5-[(3-fluorophenyl)methylcarbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium.

What is the SMILES notation for [amino-[4-[[[2-[6-[3-amino-5-[(3-fluorophenyl)methylcarbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium?

The canonical SMILES for [amino-[4-[[[2-[6-[3-amino-5-[(3-fluorophenyl)methylcarbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium is CC(C)Nc1ncc(-c2cc(N)cc(C(=O)NCc3cccc(F)c3)c2)n(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)c1=O.

What is the InChIKey of [amino-[4-[[[2-[6-[3-amino-5-[(3-fluorophenyl)methylcarbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium?

The InChIKey is NXHHTZYILQZZLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H33FN8O3/c1-18(2)39-29-31(43)40(17-27(41)36-14-19-6-8-21(9-7-19)28(34)35)26(16-37-29)22-11-23(13-25(33)12-22)30(42)38-15-20-4-3-5-24(32)10-20/h3-13,16,18H,14-15,17,33H2,1-2H3,(H3,34,35)(H,36,41)(H,37,39)(H,38,42)/p+1.

What are the key properties of [amino-[4-[[[2-[6-[3-amino-5-[(3-fluorophenyl)methylcarbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium?

[amino-[4-[[[2-[6-[3-amino-5-[(3-fluorophenyl)methylcarbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium has a molecular weight of 585.66 g/mol, XLogP of 1.16, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[4-[[[2-[6-[3-amino-5-[(3-fluorophenyl)methylcarbamoyl]phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium is sourced from PubChem (CID 142232655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).